4-amino-2-bromobenzoic acid

• ChemBase ID: 162743
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(ccc(cc1Br)N)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: AQBXIOGPHBWBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-bromobenzoic acid
• IUPAC Traditional name: 2-BR-4-aminobenzoic acid
• Synonyms: 4-Amino-2-bromobenzoic Acid; NSC 293902; 2-Bromo-4-aminobenzoic Acid

Database IDs

• CAS Number: 2486-52-4
• PubChem SID: 162256878
• PubChem CID: 325340

CALCULATED PROPERTIES

• Acid pKa: 3.975718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0016706022
• LogD (pH = 7.4): -1.6222714
• Log P: 1.4511946
• Molar Refractivity: 45.6374 cm^3
• Polarizability: 16.778303 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Light Brown Solid
• Melting Point: 198-200°C

Safety Information

• Storage Condition: Refrigerator